5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine

C27H22F3N5O — CID 139386021

IUPAC5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(Cn2cc(-c3ccc4cc(Cc5cc(F)cc(F)c5)ncc4c3F)c3c(N)ncnc32)COC1
InChIInChI=1S/C27H22F3N5O/c1-27(12-36-13-27)11-35-10-22(23-25(31)33-14-34-26(23)35)20-3-2-16-7-19(32-9-21(16)24(20)30)6-15-4-17(28)8-18(29)5-15/h2-5,7-10,14H,6,11-13H2,1H3,(H2,31,33,34)
InChIKeyADGFZADSPDHJOG-UHFFFAOYSA-N
MW489.50 g/mol
LogP5.27
Rot. Bonds5

About 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine

5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 139386021) has the molecular formula C27H22F3N5O and a molecular weight of 489.50 g/mol. Its IUPAC name is 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID139386021
Molecular FormulaC27H22F3N5O
Molecular Weight489.50 g/mol
Exact Mass489.18
IUPAC Name5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(Cn2cc(-c3ccc4cc(Cc5cc(F)cc(F)c5)ncc4c3F)c3c(N)ncnc32)COC1
InChIInChI=1S/C27H22F3N5O/c1-27(12-36-13-27)11-35-10-22(23-25(31)33-14-34-26(23)35)20-3-2-16-7-19(32-9-21(16)24(20)30)6-15-4-17(28)8-18(29)5-15/h2-5,7-10,14H,6,11-13H2,1H3,(H2,31,33,34)
InChIKeyADGFZADSPDHJOG-UHFFFAOYSA-N
XLogP5.27
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(3-methoxypropyl)amine
CID 24746385
6-(4-(naphthalen-2-yl)benzyl)-7-neopentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 44444230
5-[1-(4-Fluorophenyl)-2-methylimidazo[4,5-c]quinolin-8-yl]pyridin-2-amine
CID 168282084
7-(4-fluorophenyl)-5-phenyl-N-[(pyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 1522474
4-[7-(4-Fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 1522478
4-[7-(4-Fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 3712088
9-Phenyl-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-1,3,9-triaza-fluoren-4-ylamine
CID 10759656
5-(4,11-Dimethyl-1,2,4,11-tetrahydro-pyrido[4,3-a]carbazol-3-ylmethyl)-pyrimidine-2,4-diamine
CID 10981577
7-(4-Isopropyl-benzyl)-3-piperidin-1-yl-7H-pyrrolo[3,2-f]quinazolin-1-ylamine
CID 44305948
7-(2-Aminopyrimidin-4-yl)-4-(4-methylphenyl)isoquinolin-1-amine
CID 44527450
7-(2-aminopyrimidin-4-yl)-4-[(E)-2-phenylethenyl]isoquinolin-1-amine
CID 44529971
9-methyl-2-naphthalen-2-yl-N-pyridin-4-ylpurin-6-amine
CID 44535685

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 139386021) is 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine is CC1(Cn2cc(-c3ccc4cc(Cc5cc(F)cc(F)c5)ncc4c3F)c3c(N)ncnc32)COC1.
What is the InChIKey of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ADGFZADSPDHJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O/c1-27(12-36-13-27)11-35-10-22(23-25(31)33-14-34-26(23)35)20-3-2-16-7-19(32-9-21(16)24(20)30)6-15-4-17(28)8-18(29)5-15/h2-5,7-10,14H,6,11-13H2,1H3,(H2,31,33,34).
What are the key properties of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 489.50 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 139386021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).